[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone

C13H12F4O2 — CID 107288226

IUPAC[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone
SMILESCC1(C(=O)c2ccc(C(F)(F)F)c(F)c2)CCCO1
InChIInChI=1S/C13H12F4O2/c1-12(5-2-6-19-12)11(18)8-3-4-9(10(14)7-8)13(15,16)17/h3-4,7H,2,5-6H2,1H3
InChIKeyTWDGNZSKVPVVOP-UHFFFAOYSA-N
MW276.23 g/mol
LogP3.60
Rot. Bonds2

About [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone

[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone (PubChem CID 107288226) has the molecular formula C13H12F4O2 and a molecular weight of 276.23 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone
PubChem CID107288226
Molecular FormulaC13H12F4O2
Molecular Weight276.23 g/mol
Exact Mass276.08
IUPAC Name[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone
SMILESCC1(C(=O)c2ccc(C(F)(F)F)c(F)c2)CCCO1
InChIInChI=1S/C13H12F4O2/c1-12(5-2-6-19-12)11(18)8-3-4-9(10(14)7-8)13(15,16)17/h3-4,7H,2,5-6H2,1H3
InChIKeyTWDGNZSKVPVVOP-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(dimethylamino)cyclopentyl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107288197
[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methylpiperidin-2-yl)methanone
CID 107291161
[4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107291122
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
3-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 2734709
(2-fluorophenyl)-(2-methyloxan-2-yl)methanone
CID 80691647
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2-methyloxolan-2-yl)methanamine
CID 107289167
[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanone
CID 107288167
[3-fluoro-4-(trifluoromethyl)phenyl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 107291275
(2-methyloxolan-2-yl)-(3-propylphenyl)methanone
CID 116543391
[4-fluoro-3-(trifluoromethyl)phenyl]-(1-hydroxycycloheptyl)methanone
CID 107288374
2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291304

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone?
The IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone (CID 107288226) is [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone.
What is the SMILES notation for [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone?
The canonical SMILES for [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone is CC1(C(=O)c2ccc(C(F)(F)F)c(F)c2)CCCO1.
What is the InChIKey of [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone?
The InChIKey is TWDGNZSKVPVVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O2/c1-12(5-2-6-19-12)11(18)8-3-4-9(10(14)7-8)13(15,16)17/h3-4,7H,2,5-6H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone?
[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone has a molecular weight of 276.23 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone is sourced from PubChem (CID 107288226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).